ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate

C14H17ClO5 — CID 82551579

IUPACethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OCC)c(Cl)cc1OCC
InChIInChI=1S/C14H17ClO5/c1-4-18-11-8-10(15)12(19-5-2)7-9(11)13(16)14(17)20-6-3/h7-8H,4-6H2,1-3H3
InChIKeyALEQTCNWPWERJA-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.88
Rot. Bonds7

About ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate

ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate (PubChem CID 82551579) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
PubChem CID82551579
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Nameethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OCC)c(Cl)cc1OCC
InChIInChI=1S/C14H17ClO5/c1-4-18-11-8-10(15)12(19-5-2)7-9(11)13(16)14(17)20-6-3/h7-8H,4-6H2,1-3H3
InChIKeyALEQTCNWPWERJA-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
2-chloro-4,5-diethoxybenzamide
CID 82268164
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
1-(5-chloro-2,4-diethoxyphenyl)prop-2-en-1-one
CID 83959343
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
CID 117358575
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
2-chloro-1-(4,5-dichloro-2-ethoxyphenyl)ethanone
CID 82553894

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate (CID 82551579) is ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(OCC)c(Cl)cc1OCC.
What is the InChIKey of ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate?
The InChIKey is ALEQTCNWPWERJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-4-18-11-8-10(15)12(19-5-2)7-9(11)13(16)14(17)20-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate?
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate has a molecular weight of 300.74 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 82551579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).